[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14FN4O14P3 — CID 123790184

About [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123790184) has the molecular formula C11H14FN4O14P3 and a molecular weight of 538.17 g/mol. Its IUPAC name is [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123790184
• Molecular Formula: C11H14FN4O14P3
• Molecular Weight: 538.17 g/mol
• Exact Mass: 537.97
• IUPAC Name: [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: N#CC1(n2ccc(N)nc2=O)OC2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C2(O)C1O
• InChI: InChI=1S/C11H14FN4O14P3/c12-6-9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)11(6,19)7(17)10(3-13,28-9)16-2-1-5(14)15-8(16)18/h1-2,6-7,17,19H,4H2,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22)
• InChIKey: BKPBSHJMXPHLRG-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 294.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.17
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123790184) is [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N#CC1(n2ccc(N)nc2=O)OC2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C2(O)C1O.

What is the InChIKey of [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BKPBSHJMXPHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN4O14P3/c12-6-9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)11(6,19)7(17)10(3-13,28-9)16-2-1-5(14)15-8(16)18/h1-2,6-7,17,19H,4H2,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22).

What are the key properties of [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.17 g/mol, XLogP of -2.44, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123790184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).